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H2Pd4Se

Alexandria ALEX

Alex-ID: agm006041985 · Space group: Fdd2 (#43)

Basic Information

Formula
H2Pd4Se
Alex-ID
agm006041985
Elements
3
Sites
14
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
178.97
ų
Cell a
5.8181
Å
Cell b
5.8231
Å
Cell c
6.8408
Å
α angle
101.64
°
β angle
101.62
°
γ angle
121.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2Pd4Se
H
4.00 · 28.6%
Pd
8.00 · 57.1%
Se
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
-0.1202
eV/atom
Corrected total energy
-63.1658
eV
Raw total energy
-63.1658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1291
eV
DOS at Fermi level
4.5449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1258_spg122

Decomposition

Pd4Se Pd3Se2 HPd

Computed at

2023-07-11 11:12:26.180444

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006041985).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006041985
data_agm006041985
_cell_length_a     5.81809
_cell_length_b     5.82313
_cell_length_c     6.84081
_cell_angle_alpha  101.63867
_cell_angle_beta   101.61637
_cell_angle_gamma  121.91398
_cell_volume       178.97500
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  H1 H 0.67702 0.86212 0.32247 1.00000
  H2 H 0.53641 0.34958 0.67598 1.00000
  H3 H 0.11045 0.42333 0.82386 1.00000
  H4 H 0.60457 0.28929 0.17735 1.00000
  Pd1 Pd 0.92544 0.57350 0.72572 1.00000
  Pd2 Pd 0.46757 0.14416 0.86917 1.00000
  Pd3 Pd 0.85631 0.20605 0.27799 1.00000
  Pd4 Pd 0.39750 0.22428 0.36645 1.00000
  Pd5 Pd 0.84724 0.02304 0.63031 1.00000
  Pd6 Pd 0.27939 0.60698 0.13338 1.00000
  Pd7 Pd 0.82794 0.67818 0.22235 1.00000
  Pd8 Pd 0.45000 0.59853 0.77469 1.00000
  Se1 Se 0.26042 0.76089 0.50099 1.00000
  Se2 Se 0.00975 0.01006 0.99929 1.00000
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